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91.
熊楚强 《北京科技大学学报》1988,(4)
本文从热力学第二定律的基本原理出发,概要地总结了论证“最大功原理”的方法,进而讨论了热力学中的一些基本问题。其基本思想是:分析热力学问题切不可忘了环境。由此得出了某些有意义的结论,澄清了在学习热力学过程中人们常产生的一些疑惑。 相似文献
92.
Recent developments in quantitative surface analysis by Auger (AES) and x-ray photoelectron (XPS) spectroscopies are reviewed and problems relating to a more accurate quantitative interpretation of AES/XPS experimental data are discussed. Special attention is paid to consideration of elementary physical processes involved and influence of multiple scattering effects on signal line intensities. In particular, the major features of core-shell ionization by electron impact, Auger transitions and photoionization are considered qualitatively and rigorous approaches used to calculate the respective transition probabilities are analysed. It is shown that, in amorphous and polycrystalline targets, incoherent scattering of primary and signal Auger and photoelectrons can be described by solving analytically a kinetic equation with appropriate boundary conditions. The analytical results for the angular and energy distribution, the mean escape depth, and the escape probability as a function of depth of origin of signal electrons as well as that for the backscattering factor in AES are in good agreement with the corresponding Mote Carlo simulation data. Methods for inelastic background subtraction, surface composition determination and depth-profile reconstructions by angle-resolved AES/XPS are discussed. Examples of novel techniques based on x-ray induced photoemission are considered. 相似文献
93.
Gonzalo Cerruela García Irene Luque Ruiz Miguel Ángel Gómez-Nieto 《Journal of mathematical chemistry》2006,40(3):213-231
In this paper, we propose a new method for clustering of chemical databases based on the representation of measurements of structural similarity onto multidimensional spaces. The proposed method permits the tuning of the clustering process through the selection of the dimension of the projection space, the normal vectors and the sensibility of the projection process. The structural similarity of each element regarding to the database elements is projected onto the defined spaces generating clusters that represent the characteristics and diversity of the database and whose size and characteristics can be easily adjusted. 相似文献
94.
95.
Yinghong Sheng Jerzy Leszczynski Thuc-Quyen Nguyen Anu Bamgbelu 《Structural chemistry》2007,18(6):827-832
A theoretical study using density functional theory was performed to understand the structure/property relationship of the
cationic conjugated polyelectrolytes, poly[9,9-bis-(6′-N,N,N-trimethylammonium) hexyl] fluorene-alt-4,7-(2,1,3-benzothiadiazole)] (PFBT-X, where X = Br). The torsion angle between the fluorene and benzothiadiazole units in the PFBT monomer was found to substantially affect
the structural and electronic properties of the cationic PFBT monomer. The changes of geometrical parameter, HOMO and LUMO energy levels, and band gap, as well as the absorption maximum
are discussed in terms of the torsion in the PFBT monomer structure. For comparison, its neutral analogue, the monomer of
poly(9,9-di-n-octylfluorene-alt-benzothiadiazole) (F8BT) was also studied. The length of conjugation backbone was also examined. 相似文献
96.
B. Roduit Ch. Borgeat B. Berger P. Folly B. Alonso J. N. Aebischer F. Stoessel 《Journal of Thermal Analysis and Calorimetry》2005,80(1):229-236
Summary An advanced kinetic study on the thermal behaviour of pyrotechnic ignition mixtures has been carried out by differential scanning calorimetry using different B/KNO3 mixtures (50:50, 30:70, 20:80) as a model reaction. The experimental conditions applied (isochoric conditions/closed crucibles and isobaric conditions/open crucibles) as well as the composition of the mixtures noticeably influences the relative thermal stabilities of the energetic materials. The kinetic study focused on the prediction of the thermal stability of the different mixtures both in extended temperature ranges and under temperature conditions at which ordinary investigation would be very difficult. Using advanced numerical tools [1], thermal ageing and influence of the complex thermal environment on the heat accumulation conditions were computed. This can be done for any surrounding temperature profile such as isothermal, non-isothermal, stepwise, modulated, shock, adiabatic conditions and additionally for temperature profiles reflecting real atmospheric temperature changes (yearly temperature profiles of different climates with daily minimal and maximal fluctuations). Applications of accurate decomposition kinetics enabled the determination of the time to maximum rate under adiabatic conditions (TMRad) with a precision given by the confidence interval of the predictions. This analysis can then be applied for the examination of the effects of the surrounding temperature for safe storage or transportation conditions (e.g. determination of the safe transport or storage temperatures). 相似文献
97.
2-(8-羟基喹啉-5-磺酸-7-偶氮)-1,8-二羟基-3,6-萘二磺酸与牛血清白蛋白的相互作用 总被引:5,自引:0,他引:5
用平衡透析法和分光光度法研究了 2 (8 羟基喹啉 5 磺酸 7 偶氮 ) 1,8 二羟基 3,6 萘二磺酸与牛血清白蛋白 (BSA)在酸性溶液中的结合反应 ,认为 8Q5SAC与BSA之间的结合力是以静电引力为主的非共键作用力 ,并探讨了其结合模型。在 2 98K下 ,测得这一反应的最大结合数为 35~ 40 ,结合常数为 6 .1× 10 5L mol。还研究了溶液基本条件如酸度和离子强度等对 8Q5SAC与牛血清白蛋白分子复合物形成的影响 ,在pH =3.34条件下 ,标准工作曲线的线性范围为 0 .2 0~ 46 .90mg L。 相似文献
98.
该文基于Ⅱ型区间删失数据,在OLLGG分布下提出多参数回归模型,通过线性回归刻画分布参数与协变量之间的关系,并通过极大似然方法给出了模型的参数估计,数值模拟验证了模型参数的估计有良好的性质,将提出的模型应用到血友病患者HIV感染的数据中,发现提出的模型对数据有灵活的拟合效果. 相似文献
99.
100.
本文展示了一个计算泥沙输运过程的三维数值模型,此模型的特点在于较准确地计入凝絮及河床侵蚀对于泥沙沉淀过程的影响,关于凝絮及侵蚀的定量计算模型已为大量实验所验证,且是首次被结合运用于三维输运计算。文中对于海湾区域的泥沙输运进行了数值研究,第一闪通过定量计算评实了所谓最大浑浊区的存在,并研究了影响其形成及强度的几个因素,这些计算结果不仅评实了数值模型的有效性,而且显示了其在泥沙输运研究方面的作用与潜力 相似文献